52918384 -OEChem-10051722373D 68 71 0 1 0 0 0 0 0999 V2000 -1.6583 -1.5918 -0.5608 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0348 -1.8816 1.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 -1.0752 1.3986 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 -3.1332 1.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -4.1162 -1.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1943 0.2505 0.0621 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.4090 0.5174 -0.5042 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9505 -3.0554 0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3534 -0.9229 -0.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 2.0183 -0.9197 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -1.1669 -1.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 1.1709 -1.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 1.8862 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 2.0208 1.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 3.2555 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 4.2293 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 3.4376 2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 0.7402 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2348 -0.7490 0.5683 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4301 -0.6299 0.2899 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8401 -0.1282 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7465 0.7763 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 1.4428 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7357 -1.3076 1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5339 -0.3428 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9702 -0.9037 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 -1.7694 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 -0.8951 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 0.7496 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -0.3454 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -0.0719 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 2.1546 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 -4.1073 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 3.5434 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 1.7692 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 1.9173 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 1.2801 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 3.4626 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5027 3.3349 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 4.5913 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 3.8813 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2296 3.4302 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 5.1034 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8482 0.8742 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 0.7726 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1714 -1.5774 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 -0.6363 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 -0.9132 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 0.6241 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4598 1.5236 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -0.0258 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 1.7426 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 2.3507 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0678 -2.1013 2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7707 -0.5375 2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5310 -1.1485 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2578 0.4147 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0715 -0.1138 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9436 -1.3947 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8123 -1.8099 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2138 -1.5806 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 -0.7789 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -2.0637 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 -5.0010 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6217 -2.9700 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 4.1790 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 3.5475 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 3.9709 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 28 2 0 0 0 0 4 8 1 0 0 0 0 4 65 1 0 0 0 0 5 33 2 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 62 1 0 0 0 0 10 29 2 0 0 0 0 10 32 1 0 0 0 0 11 31 1 0 0 0 0 11 63 1 0 0 0 0 12 31 1 0 0 0 0 12 32 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 43 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 32 34 1 0 0 0 0 33 64 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > DB11912 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SWHNZGMQMGFQGW-MSOLQXFVSA-N/SDF?record_type=3d > CC1=NC(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)=C(F)C(=N1)N1CCN2CCOC[C@@H]2C1 > InChI=1S/C22H34FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26)/t17-,18+/m1/s1 > SWHNZGMQMGFQGW-MSOLQXFVSA-N > C22H34FN7O4 > 479.557 > 479.265630766 > 9 > 68 > 50.60760318358942 > 1 > 3 > 0 > 1 > N-[(2R)-2-(N'-{6-[(9aS)-octahydropyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl}hydrazinecarbonyl)-2-(cyclopentylmethyl)ethyl]-N-hydroxyformamide > 1.60 > 1.6403421311877842 > -3.20 > 1 > 4 > 1 > 12.275819234107963 > 8.416131856931212 > 7.0881821336015 > 123.16000000000001 > 126.00389999999999 > 8 > 1 > 3.04e-01 g/l > N-[(2R)-2-(N'-{6-[(9aS)-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl}hydrazinecarbonyl)-2-(cyclopentylmethyl)ethyl]-N-hydroxyformamide > 0 $$$$